7WQJ

Crystal structure of MERS main protease in complex with PF07304814

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979137
Spacegroup name	P 21 21 21
Unit cell lengths	82.515, 92.771, 97.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.295 - 2.750
R-factor	0.230885593192
Rwork	0.224
R-free	0.28978
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dra
RMSD bond length	0.012
RMSD bond angle	1.047
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.295	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.074	0.867
Number of reflections	19794	2638
<I/σ(I)>	9.2
Completeness [%]	98.5
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Sodium formate, 0.1M BICINE pH8.5 20% PEG5000